Conformational analysis of thioether musks using density functional theory

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A conformational analysis of nine macrocyclic thioether musks has been carried out using molecular mechanics (MMFF), density functional theory (DFT) using both B3LYP and M06 functionals, as well as Hartree-Fock and post-Hartree-Fock (MP2) ab initio methods. 6-Thia-, 10-thia- and 4-methyl-5-thia-14-tetradecananolide, 4-thia-, 7-thia-, 11-thia- and 12-thia-15-pentadecanolide and 6-thia- and 12-thia-16-hexadecanolide were modeled. Unfortunately, there was little agreement between the computational methods at the levels of theory used in this study. © 2009 by the the authors; licensee Molecular Diversity Preservation International.




Setzer, W. N. (2009). Conformational analysis of thioether musks using density functional theory. International Journal of Molecular Sciences, 10(8), 3488–3501.

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